12-[(3-bromophenyl)methylsulfanyl]-8-[(2-methoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C22H17BrN4O2S2 — CID 50770694

About 12-[(3-bromophenyl)methylsulfanyl]-8-[(2-methoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

12-[(3-bromophenyl)methylsulfanyl]-8-[(2-methoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 50770694) has the molecular formula C22H17BrN4O2S2 and a molecular weight of 513.44 g/mol. Its IUPAC name is 12-[(3-bromophenyl)methylsulfanyl]-8-[(2-methoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

• Compound Name: 12-[(3-bromophenyl)methylsulfanyl]-8-[(2-methoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
• PubChem CID: 50770694
• Molecular Formula: C22H17BrN4O2S2
• Molecular Weight: 513.44 g/mol
• Exact Mass: 512.00
• IUPAC Name: 12-[(3-bromophenyl)methylsulfanyl]-8-[(2-methoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
• SMILES: COc1ccccc1Cn1c(=O)c2sccc2n2c(SCc3cccc(Br)c3)nnc12
• InChI: InChI=1S/C22H17BrN4O2S2/c1-29-18-8-3-2-6-15(18)12-26-20(28)19-17(9-10-30-19)27-21(26)24-25-22(27)31-13-14-5-4-7-16(23)11-14/h2-11H,12-13H2,1H3
• InChIKey: ZMLIZZKFVWOPQV-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 61.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.44
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 12-[(3-bromophenyl)methylsulfanyl]-8-[(2-methoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?

The IUPAC name of 12-[(3-bromophenyl)methylsulfanyl]-8-[(2-methoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 50770694) is 12-[(3-bromophenyl)methylsulfanyl]-8-[(2-methoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

What is the SMILES notation for 12-[(3-bromophenyl)methylsulfanyl]-8-[(2-methoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?

The canonical SMILES for 12-[(3-bromophenyl)methylsulfanyl]-8-[(2-methoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is COc1ccccc1Cn1c(=O)c2sccc2n2c(SCc3cccc(Br)c3)nnc12.

What is the InChIKey of 12-[(3-bromophenyl)methylsulfanyl]-8-[(2-methoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?

The InChIKey is ZMLIZZKFVWOPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4O2S2/c1-29-18-8-3-2-6-15(18)12-26-20(28)19-17(9-10-30-19)27-21(26)24-25-22(27)31-13-14-5-4-7-16(23)11-14/h2-11H,12-13H2,1H3.

What are the key properties of 12-[(3-bromophenyl)methylsulfanyl]-8-[(2-methoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?

12-[(3-bromophenyl)methylsulfanyl]-8-[(2-methoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 513.44 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(3-bromophenyl)methylsulfanyl]-8-[(2-methoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 50770694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).